Crystallography Open Database

Information card for entry 1542385

Preview

Coordinates	1542385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H44 O7
Calculated formula	C34 H44 O7
SMILES	O=C1C(C(=O)C2=C(Oc3c(c(O)c4c(O[C@@]5([C@@H]6O[C@@H]6[C@H](C[C@H]45)C(C)C)C)c3[C@@H]2C(C)C)C(=O)C(C)C)C1(C)C)(C)C
Title of publication	Callistrilones A and B, Triketone-Phloroglucinol-Monoterpene Hybrids with a New Skeleton from Callistemon rigidus.
Authors of publication	Cao, Jia-Qing; Huang, Xiao-Jun; Li, Yu-Ting; Wang, Ying; Wang, Lei; Jiang, Ren-Wang; Ye, Wen-Cai
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	1
Pages of publication	120 - 123
a	6.4131 ± 0.0002 Å
b	14.8983 ± 0.0007 Å
c	32.7256 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3126.7 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.1624
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175745 (current)	2016-02-04	cif/ Adding structures of 1542385 via cif-deposit CGI script.	1542385.cif